data_956 # _chem_comp.id 956 _chem_comp.name "1-methyl-2-oxo-4-[4-(thiophen-2-ylcarbonyl)piperazin-1-yl]-1,2-dihydroquinoline-3-carbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H18 N4 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-01-06 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 378.448 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 956 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3L5T _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 956 CAA CAA C 0 1 Y N N 8.113 -0.937 0.914 -3.090 3.371 -0.635 CAA 956 1 956 CAB CAB C 0 1 Y N N 7.050 -0.142 1.332 -4.410 3.184 -0.250 CAB 956 2 956 CAC CAC C 0 1 Y N N 7.239 0.786 2.351 -4.861 1.940 0.136 CAC 956 3 956 CAD CAD C 0 1 Y N N 9.360 -0.805 1.516 -2.210 2.312 -0.638 CAD 956 4 956 CAE CAE C 0 1 Y N N 9.551 0.123 2.536 -2.652 1.045 -0.250 CAE 956 5 956 CAF CAF C 0 1 Y N N 8.487 0.920 2.953 -3.990 0.856 0.141 CAF 956 6 956 NAG NAG N 0 1 N N N 8.689 1.855 3.978 -4.427 -0.396 0.525 NAG 956 7 956 CAH CAH C 0 1 N N N 9.948 1.983 4.579 -3.604 -1.457 0.538 CAH 956 8 956 CAI CAI C 0 1 N N N 11.004 1.182 4.155 -2.244 -1.346 0.159 CAI 956 9 956 CAJ CAJ C 0 1 N N N 10.804 0.257 3.132 -1.738 -0.105 -0.242 CAJ 956 10 956 OAK OAK O 0 1 N N N 10.117 2.805 5.480 -4.038 -2.541 0.886 OAK 956 11 956 CAL CAL C 0 1 N N N 7.584 2.728 4.434 -5.825 -0.571 0.928 CAL 956 12 956 NAM NAM N 0 1 N N N 11.888 -0.501 2.657 -0.426 0.035 -0.616 NAM 956 13 956 CAN CAN C 0 1 N N N 12.206 -0.504 1.209 0.079 -0.616 -1.833 CAN 956 14 956 CAO CAO C 0 1 N N N 13.700 -0.238 1.006 1.285 -1.487 -1.459 CAO 956 15 956 NAP NAP N 0 1 N N N 14.501 -1.064 1.942 2.211 -0.683 -0.650 NAP 956 16 956 CAQ CAQ C 0 1 N N N 14.165 -1.089 3.386 1.707 -0.032 0.567 CAQ 956 17 956 CAR CAR C 0 1 N N N 12.669 -1.360 3.579 0.500 0.843 0.191 CAR 956 18 956 CAS CAS C 0 1 N N N 15.529 -1.780 1.485 3.501 -0.546 -1.017 CAS 956 19 956 OAT OAT O 0 1 N N N 16.279 -2.348 2.278 3.881 -0.993 -2.084 OAT 956 20 956 CAU CAU C 0 1 Y N N 15.785 -1.914 -0.016 4.446 0.141 -0.132 CAU 956 21 956 SAV SAV S 0 1 Y N N 17.307 -1.692 -0.761 4.382 0.141 1.625 SAV 956 22 956 CAW CAW C 0 1 Y N N 16.717 -2.046 -2.322 5.774 1.122 1.722 CAW 956 23 956 CAX CAX C 0 1 Y N N 15.416 -2.308 -2.193 6.238 1.417 0.502 CAX 956 24 956 CAY CAY C 0 1 Y N N 14.904 -2.241 -0.959 5.521 0.880 -0.540 CAY 956 25 956 CAZ CAZ C 0 1 N N N 12.289 1.316 4.778 -1.392 -2.497 0.184 CAZ 956 26 956 NBA NBA N 0 1 N N N 13.307 1.427 5.275 -0.717 -3.411 0.205 NBA 956 27 956 HAA HAA H 0 1 N N N 7.970 -1.657 0.122 -2.753 4.351 -0.938 HAA 956 28 956 HAB HAB H 0 1 N N N 6.081 -0.245 0.867 -5.091 4.023 -0.252 HAB 956 29 956 HAC HAC H 0 1 N N N 6.415 1.404 2.676 -5.890 1.807 0.435 HAC 956 30 956 HAD HAD H 0 1 N N N 10.183 -1.425 1.191 -1.183 2.461 -0.938 HAD 956 31 956 HAL HAL H 0 1 N N N 7.944 3.385 5.239 -6.426 -0.823 0.055 HAL 956 32 956 HALA HALA H 0 0 N N N 7.229 3.340 3.592 -5.893 -1.374 1.662 HALA 956 33 956 HALB HALB H 0 0 N N N 6.758 2.107 4.810 -6.195 0.356 1.369 HALB 956 34 956 HAN HAN H 0 1 N N N 11.949 -1.484 0.781 -0.704 -1.240 -2.265 HAN 956 35 956 HANA HANA H 0 0 N N N 11.624 0.282 0.706 0.382 0.143 -2.555 HANA 956 36 956 HAO HAO H 0 1 N N N 13.976 -0.493 -0.028 0.949 -2.349 -0.883 HAO 956 37 956 HAOA HAOA H 0 0 N N N 13.907 0.826 1.194 1.788 -1.823 -2.366 HAOA 956 38 956 HAQ HAQ H 0 1 N N N 14.743 -1.885 3.878 1.401 -0.791 1.288 HAQ 956 39 956 HAQA HAQA H 0 0 N N N 14.417 -0.116 3.833 2.489 0.592 0.999 HAQA 956 40 956 HAR HAR H 0 1 N N N 12.387 -1.134 4.618 0.835 1.703 -0.389 HAR 956 41 956 HARA HARA H 0 0 N N N 12.457 -2.418 3.363 -0.004 1.183 1.095 HARA 956 42 956 HAW HAW H 0 1 N N N 17.288 -2.056 -3.239 6.222 1.461 2.645 HAW 956 43 956 HAX HAX H 0 1 N N N 14.804 -2.563 -3.046 7.114 2.030 0.347 HAX 956 44 956 HAY HAY H 0 1 N N N 13.863 -2.436 -0.746 5.777 1.032 -1.578 HAY 956 45 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 956 CAA CAB DOUB Y N 1 956 CAA CAD SING Y N 2 956 CAA HAA SING N N 3 956 CAB CAC SING Y N 4 956 CAB HAB SING N N 5 956 CAC CAF DOUB Y N 6 956 CAC HAC SING N N 7 956 CAD CAE DOUB Y N 8 956 CAD HAD SING N N 9 956 CAE CAF SING Y N 10 956 CAE CAJ SING N N 11 956 CAF NAG SING N N 12 956 NAG CAL SING N N 13 956 NAG CAH SING N N 14 956 CAI CAH SING N N 15 956 CAH OAK DOUB N N 16 956 CAJ CAI DOUB N N 17 956 CAI CAZ SING N N 18 956 NAM CAJ SING N N 19 956 CAL HAL SING N N 20 956 CAL HALA SING N N 21 956 CAL HALB SING N N 22 956 CAN NAM SING N N 23 956 NAM CAR SING N N 24 956 CAO CAN SING N N 25 956 CAN HAN SING N N 26 956 CAN HANA SING N N 27 956 CAO NAP SING N N 28 956 CAO HAO SING N N 29 956 CAO HAOA SING N N 30 956 CAS NAP SING N N 31 956 NAP CAQ SING N N 32 956 CAQ CAR SING N N 33 956 CAQ HAQ SING N N 34 956 CAQ HAQA SING N N 35 956 CAR HAR SING N N 36 956 CAR HARA SING N N 37 956 CAU CAS SING N N 38 956 CAS OAT DOUB N N 39 956 CAY CAU DOUB Y N 40 956 SAV CAU SING Y N 41 956 CAW SAV SING Y N 42 956 CAW CAX DOUB Y N 43 956 CAW HAW SING N N 44 956 CAX CAY SING Y N 45 956 CAX HAX SING N N 46 956 CAY HAY SING N N 47 956 CAZ NBA TRIP N N 48 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 956 SMILES_CANONICAL CACTVS 3.352 "CN1C(=O)C(=C(N2CCN(CC2)C(=O)c3sccc3)c4ccccc14)C#N" 956 SMILES CACTVS 3.352 "CN1C(=O)C(=C(N2CCN(CC2)C(=O)c3sccc3)c4ccccc14)C#N" 956 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CN1c2ccccc2C(=C(C1=O)C#N)N3CCN(CC3)C(=O)c4cccs4" 956 SMILES "OpenEye OEToolkits" 1.7.0 "CN1c2ccccc2C(=C(C1=O)C#N)N3CCN(CC3)C(=O)c4cccs4" 956 InChI InChI 1.03 "InChI=1S/C20H18N4O2S/c1-22-16-6-3-2-5-14(16)18(15(13-21)19(22)25)23-8-10-24(11-9-23)20(26)17-7-4-12-27-17/h2-7,12H,8-11H2,1H3" 956 InChIKey InChI 1.03 GGGJOEPOPVIHEK-UHFFFAOYSA-N # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 956 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "1-methyl-2-oxo-4-(4-thiophen-2-ylcarbonylpiperazin-1-yl)quinoline-3-carbonitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 956 "Create component" 2010-01-06 RCSB 956 "Modify aromatic_flag" 2011-06-04 RCSB 956 "Modify descriptor" 2011-06-04 RCSB #